chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate

C41H35Cl7OP2S3 — CID 139041028

IUPACchloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate
SMILESClC(Cl)Cl.ClC(Cl)Cl.O.[Cl-].c1ccc2c(c1)CSc1ccccc1[PH+]1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21
InChIInChI=1S/C39H30P2S3.2CHCl3.ClH.H2O/c1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41;2*2-1(3)4;;/h1-24H,25-27H2;2*1H;1H;1H2
InChIKeyRVUCAFYJAHCJAJ-UHFFFAOYSA-N
MW950.05 g/mol
LogP8.59
Rot. Bonds

About chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate

chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate (PubChem CID 139041028) has the molecular formula C41H35Cl7OP2S3 and a molecular weight of 950.05 g/mol. Its IUPAC name is chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate.

Molecular Properties

Compound Namechloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate
PubChem CID139041028
Molecular FormulaC41H35Cl7OP2S3
Molecular Weight950.05 g/mol
Exact Mass945.91
IUPAC Namechloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate
SMILESClC(Cl)Cl.ClC(Cl)Cl.O.[Cl-].c1ccc2c(c1)CSc1ccccc1[PH+]1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21
InChIInChI=1S/C39H30P2S3.2CHCl3.ClH.H2O/c1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41;2*2-1(3)4;;/h1-24H,25-27H2;2*1H;1H;1H2
InChIKeyRVUCAFYJAHCJAJ-UHFFFAOYSA-N
XLogP8.59
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.05
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate?
The IUPAC name of chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate (CID 139041028) is chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate.
What is the SMILES notation for chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate?
The canonical SMILES for chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate is ClC(Cl)Cl.ClC(Cl)Cl.O.[Cl-].c1ccc2c(c1)CSc1ccccc1[PH+]1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21.
What is the InChIKey of chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate?
The InChIKey is RVUCAFYJAHCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30P2S3.2CHCl3.ClH.H2O/c1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41;2*2-1(3)4;;/h1-24H,25-27H2;2*1H;1H;1H2.
What are the key properties of chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate?
chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate has a molecular weight of 950.05 g/mol, XLogP of 8.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;8,24,37-trithia-16-phospha-1-phosphoniaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene;chloride;hydrate is sourced from PubChem (CID 139041028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).